phenyl 4-[5-(2-methylpropyl)-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate

Systemtic Name: phenyl 4-[5-(2-methylpropyl)-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate Openeye Name: phenyl 4-[5-isobutyl-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate CAS Name: 4-[5-(2-methylpropyl)-2-[(methylthio)sulfonylamino]phenyl]-2-piperazinesulfonic acid phenyl ester IUPAC Name: phenyl 4-[5-(2-methylpropyl)-2-(methylsulfanylsulfonylamino)phenyl]piperazine-2-sulfonate Traditional Name: 4-[5-isobutyl-2-[(methylthio)sulfonylamino]phenyl]piperazine-2-sulfonic acid phenyl ester Formula: C21H29N3O5S3 MolecularWeight: 499.66706

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC(=C(C=C1)NS(=O)(=O)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

Isomeric SMILES

CC(C)CC1=CC(=C(C=C1)NS(=O)(=O)SC)N2CCNC(C2)S(=O)(=O)OC3=CC=CC=C3

InChI

InChI=1S/C21H29N3O5S3/c1-16(2)13-17-9-10-19(23-32(27,28)30-3)20(14-17)24-12-11-22-21(15-24)31(25,26)29-18-7-5-4-6-8-18/h4-10,14,16,21-23H,11-13,15H2,1-3H3